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Cover Image, Volume 40, Issue 13
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25415
Subject(s) - cover (algebra) , covalent bond , chemistry , lithium (medication) , crystallography , computational chemistry , combinatorics , mathematics , psychology , organic chemistry , psychiatry , mechanical engineering , engineering
Isuru R. Ariyarathna and Evangelos Miliordos on page 1344 gives a complete account on the bonding mechanisms, potential energy curves, energetics, and electron affinities of M(CX) n=1−3 with M = Li, Na, and X = O, S, Se, Te, and Po and their dimers. The formation of lithium complexes with CO and its isovalent species CX (X = S, Se, Te, Po) are examined with high‐level quantum chemical calculations. The authors found that the metal tends to bind with its first excited state making up to four‐coordinated complexes. Two Li(CO) 3 complexes are found to bind together with a covalent bond making an ethane analog. (DOI: 10.1002/jcc.25791 )